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Cited by 527

The DOI matches its Crossref record; 128 of the 128 references it cites were found in a registry or an index.

Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids

Open access
Jämbeck, Joakim P. M., Lyubartsev, Alexander P.·2012·The Journal of Physical Chemistry B
DOI 10.1021/jp212503e
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Abstract

An all-atomistic force field (FF) has been developed for fully saturated phospholipids. The parametrization has been largely based on high-level ab initio calculations in order to keep the empirical input to a minimum. Parameters for the lipid chains have been developed based on knowledge about bulk alkane liquids, for which thermodynamic and dynamic data are excellently reproduced. The FFs ability to simulate lipid bilayers in the liquid crystalline phase in a tensionless ensemble was tested in simulations of three lipids: 1,2-diauroyl-sn-glycero-3-phospocholine (DLPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC), and 1,2-dipalmitoyl-sn-glycero-3-phospcholine (DPPC). Computed areas and volumes per lipid, and three different kinds of bilayer thicknesses, have been investigated. Most importantly NMR order parameters and scattering form factors agree in an excellent manner with experimental data under a range of temperatures. Further, the compatibility with the AMBER FF for biomolecules as well as the ability to simulate bilayers in gel phase was demonstrated. Overall, the FF presented here provides the important balance between the hydrophilic and hydrophobic forces present in lipid bilayers and therefore can be used for more complicated studies of realistic biological membranes with protein insertions.

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Metadata

Authors
Jämbeck, J. P. M., & Lyubartsev, A. P.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2012-03-01
Volume
116
Issue
10
Pages
3164-3179
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp212503e
OpenAlex
W1977486075
Cited by
527
References
128
FWCI
11.38
Type
journal article
Language
en
Open access
hybrid

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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